git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12012 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/USER-FEP/pair_lj_charmm_coul_long_soft.h

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+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/charmm/coul/long/soft,PairLJCharmmCoulLongSoft)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CHARMM_COUL_LONG_SOFT_H
+#define LMP_PAIR_LJ_CHARMM_COUL_LONG_SOFT_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairLJCharmmCoulLongSoft : public Pair {
+ public:
+  PairLJCharmmCoulLongSoft(class LAMMPS *);
+  virtual ~PairLJCharmmCoulLongSoft();
+
+  virtual void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  void init_style();
+  void init_list(int, class NeighList *);
+  double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+  virtual double single(int, int, int, int, double, double, double, double &);
+
+  void compute_inner();
+  void compute_middle();
+  virtual void compute_outer(int, int);
+  virtual void *extract(const char *, int &);
+
+ protected:
+  int implicit;
+  double cut_lj_inner,cut_lj;
+  double cut_lj_innersq,cut_ljsq;
+  double cut_coul,cut_coulsq;
+  double cut_bothsq;
+  double denom_lj;
+  double **epsilon,**sigma,**eps14,**sigma14,**lambda;
+  double nlambda, alphalj, alphac;
+  double **lj1,**lj2,**lj3,**lj4,**offset;
+  double **lj14_1,**lj14_2,**lj14_3,**lj14_4;
+  double *cut_respa;
+  double g_ewald;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair style lj/charmm/coul/long/soft requires atom attribute q
+
+The atom style defined does not have these attributes.
+
+E: Pair inner cutoff >= Pair outer cutoff
+
+The specified cutoffs for the pair style are inconsistent.
+
+E: Pair cutoff < Respa interior cutoff
+
+One or more pairwise cutoffs are too short to use with the specified
+rRESPA cutoffs.
+
+E: Pair inner cutoff < Respa interior cutoff
+
+One or more pairwise cutoffs are too short to use with the specified
+rRESPA cutoffs.
+
+E: Pair style requires a KSpace style
+
+No kspace style is defined.
+
+*/